#------------------------------------------------------------------------------ #$Date: 2011-07-04 21:24:21 +0300 (Mon, 04 Jul 2011) $ #$Revision: 22560 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/2230500.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2230500_Fobs loop_ _publ_author_name 'Shakuntala, K.' 'Foro, Sabine' 'Gowda, B. Thimme' _publ_section_title ; N-(2-Chlorophenylsulfonyl)-2,2-dimethylpropanamide ; _journal_coeditor_code TK2742 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first o1400 _journal_volume 67 _journal_year 2011 _space_group_IT_number 2 _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 103.120 _cell_angle_beta 107.140 _cell_angle_gamma 94.200 _cell_length_a 8.7850 _cell_length_b 8.9140 _cell_length_c 9.3130 _exptl_crystal_F_000 288.00 _reflns_d_resolution_high 0.8001 _[local]_cod_data_source_file tk2742Isup2.hkl _[local]_cod_data_source_block I #BEGIN Tags that were not found in dictionaries: _shelx_title ' SA91 P-1' _shelx_refln_list_code 4 _shelx_f_calc_maximum 95.03 _shelx_f_squared_multiplier 1.000 #END Tags that were not found in dictionaries loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 2 0 0 1220.39 1244.50 14.51 o 3 0 0 316.60 321.98 3.50 o 4 0 0 628.17 623.40 1.16 o 5 0 0 4.90 10.25 0.28 o 6 0 0 67.22 65.31 0.68 o 7 0 0 183.79 177.33 1.89 o 8 0 0 3.23 3.71 0.71 o 9 0 0 31.22 27.00 1.09 o 10 0 0 72.30 74.41 1.73 o -10 1 0 54.38 57.50 1.54 o -9 1 0 26.87 31.16 1.15 o -8 1 0 104.00 99.59 4.20 o -7 1 0 128.31 124.66 1.03 o -6 1 0 229.45 244.24 1.71 o -5 1 0 80.45 92.81 1.52 o -4 1 0 966.76 992.43 4.62 o -3 1 0 204.05 226.77 7.69 o -2 1 0 648.00 668.65 1.67 o -1 1 0 1543.18 1505.00 17.38 o 1 1 0 1530.27 1555.53 3.63 o 2 1 0 149.59 160.83 0.68 o 3 1 0 518.05 526.55 1.58 o 4 1 0 227.89 234.80 0.72 o 5 1 0 161.29 174.94 0.71 o 6 1 0 395.72 376.63 2.47 o 7 1 0 281.26 265.69 2.32 o 8 1 0 6.96 6.69 0.74 o 9 1 0 6.35 6.16 0.79 o 10 1 0 25.97 23.57 1.16 o -10 2 0 60.62 60.42 1.60 o -9 2 0 10.17 12.15 0.55 o -8 2 0 73.97 76.49 1.25 o -7 2 0 3.05 2.75 0.49 o -6 2 0 19.34 18.61 0.67 o -5 2 0 93.95 100.06 1.45 o -4 2 0 2056.14 2058.62 2.46 o -3 2 0 2876.31 2950.73 15.30 o -2 2 0 349.89 399.07 3.21 o -1 2 0 7638.82 7119.07 281.04 o 0 2 0 122.07 87.60 0.60 o 1 2 0 122.74 164.25 0.92 o 2 2 0 130.13 106.54 0.87 o 3 2 0 912.37 871.06 1.83 o 4 2 0 3.32 5.32 0.16 o 5 2 0 75.69 67.76 1.93 o 6 2 0 5.57 4.78 0.36 o 7 2 0 84.37 85.37 1.47 o 8 2 0 1.47 0.55 0.72 o 9 2 0 65.45 69.20 1.58 o -10 3 0 5.94 5.33 1.27 o -9 3 0 2.48 3.88 0.70 o -8 3 0 10.06 13.18 0.77 o -7 3 0 15.24 21.04 0.76 o -6 3 0 1.56 0.79 0.50 o -5 3 0 92.78 74.18 1.02 o -4 3 0 367.02 362.84 3.07 o -3 3 0 80.59 105.47 1.60 o -2 3 0 48.32 43.57 0.41 o -1 3 0 37.15 40.68 0.29 o 0 3 0 56.32 58.45 0.36 o 1 3 0 2.55 3.17 0.28 o 2 3 0 416.13 453.63 4.11 o 3 3 0 1016.98 1049.19 3.40 o 4 3 0 151.78 154.35 1.46 o 5 3 0 87.69 86.88 1.27 o 6 3 0 62.40 65.81 1.26 o 7 3 0 15.21 15.43 0.88 o 8 3 0 59.68 67.29 1.48 o 9 3 0 27.96 26.01 1.15 o -10 4 0 5.72 6.93 0.88 o -9 4 0 16.01 19.10 0.97 o -8 4 0 1.06 1.07 0.60 o -7 4 0 0.89 2.67 0.58 o -6 4 0 24.30 21.57 0.79 o -5 4 0 325.69 331.87 2.17 o -4 4 0 6.67 8.13 0.47 o -3 4 0 190.30 190.00 0.75 o -2 4 0 431.22 417.92 1.86 o -1 4 0 260.48 261.79 2.58 o 0 4 0 168.64 167.50 2.41 o 1 4 0 356.50 316.24 5.26 o 2 4 0 595.90 626.98 6.39 o 3 4 0 3.55 4.29 0.45 o 4 4 0 49.92 42.07 0.91 o 5 4 0 160.47 145.01 1.70 o 6 4 0 6.42 6.97 0.75 o 7 4 0 42.20 39.66 1.18 o 8 4 0 17.56 22.73 1.08 o 9 4 0 0.77 0.31 0.77 o -9 5 0 1.16 0.06 0.63 o -8 5 0 35.15 35.66 1.09 o -7 5 0 2.68 2.41 0.62 o -6 5 0 40.49 39.74 1.01 o -4 5 0 6.52 5.29 0.57 o -3 5 0 89.52 82.09 0.60 o -2 5 0 47.49 39.17 0.48 o -1 5 0 252.92 284.59 1.83 o 0 5 0 77.51 86.34 0.71 o 1 5 0 39.72 39.05 0.77 o 2 5 0 101.13 106.75 1.25 o 3 5 0 44.65 42.79 0.95 o 4 5 0 367.44 349.51 2.50 o 5 5 0 256.60 257.46 2.29 o 6 5 0 2.64 2.70 0.72 o 7 5 0 0.01 -0.45 0.81 o 8 5 0 1.20 1.22 0.75 o -9 6 0 35.13 34.42 1.20 o -8 6 0 1.05 0.40 0.66 o -7 6 0 13.67 16.03 0.88 o -6 6 0 50.18 50.06 1.14 o -5 6 0 193.16 186.90 1.90 o -4 6 0 4.02 5.74 0.40 o -3 6 0 285.14 276.34 1.08 o -2 6 0 217.43 216.09 1.87 o -1 6 0 16.55 15.47 0.30 o 0 6 0 9.03 9.46 0.37 o 1 6 0 118.61 117.92 1.38 o 2 6 0 8.48 8.77 0.72 o 3 6 0 301.40 285.61 2.34 o 4 6 0 44.14 46.64 1.19 o 5 6 0 0.88 -0.33 0.68 o 6 6 0 1.14 -0.43 0.82 o 7 6 0 17.85 12.19 0.95 o -8 7 0 42.11 40.15 1.29 o -7 7 0 1.55 0.73 0.72 o -6 7 0 15.28 12.51 0.84 o -5 7 0 9.00 9.00 0.71 o -4 7 0 208.83 204.99 1.46 o -3 7 0 384.67 379.63 2.62 o -2 7 0 10.93 10.59 0.33 o -1 7 0 43.92 40.78 0.66 o 0 7 0 58.47 67.26 2.21 o 1 7 0 662.84 675.14 12.36 o 2 7 0 10.00 10.47 0.78 o 3 7 0 42.61 37.31 1.07 o 4 7 0 43.72 42.80 1.22 o 5 7 0 36.09 33.31 1.10 o 6 7 0 84.60 91.80 1.77 o -8 8 0 11.46 13.25 1.06 o -7 8 0 18.49 17.45 1.00 o -6 8 0 8.40 6.55 0.70 o -5 8 0 7.36 6.25 0.49 o -4 8 0 25.56 24.94 0.60 o -3 8 0 3.70 4.09 0.32 o -2 8 0 16.70 15.61 0.53 o -1 8 0 8.26 7.77 0.55 o 0 8 0 158.10 165.17 4.47 o 1 8 0 2.72 3.12 0.66 o 2 8 0 187.94 175.42 2.01 o 3 8 0 0.13 0.32 0.61 o 4 8 0 0.05 -0.03 0.64 o 5 8 0 6.51 7.15 0.94 o -7 9 0 13.66 14.83 0.99 o -6 9 0 0.53 0.85 0.62 o -5 9 0 7.55 9.40 0.54 o -4 9 0 21.19 18.72 0.91 o -3 9 0 55.44 58.01 0.86 o -2 9 0 20.77 17.44 0.60 o -1 9 0 23.79 28.80 0.88 o 0 9 0 140.28 138.85 3.21 o 1 9 0 10.15 11.79 0.60 o 2 9 0 19.58 20.83 0.71 o 3 9 0 33.14 38.35 1.50 o 4 9 0 6.50 7.91 0.88 o -5 10 0 1.42 1.62 0.66 o -4 10 0 1.46 1.80 0.74 o -3 10 0 3.18 2.82 0.66 o -2 10 0 3.13 4.10 1.34 o -1 10 0 35.49 31.01 1.89 o 0 10 0 1.22 2.30 0.50 o 1 10 0 1.03 -0.43 0.51 o 2 10 0 24.81 24.60 1.27 o 1 -11 1 5.15 8.08 0.94 o 2 -11 1 2.18 2.88 0.82 o -3 -10 1 15.41 14.69 0.74 o -2 -10 1 0.00 -0.48 0.48 o -1 -10 1 3.86 3.11 0.51 o 0 -10 1 1.44 1.11 1.00 o 1 -10 1 0.15 0.65 0.47 o 2 -10 1 12.77 12.13 0.84 o 3 -10 1 15.33 17.80 0.98 o 4 -10 1 0.14 0.17 0.62 o 5 -10 1 5.31 6.81 0.85 o -5 -9 1 52.08 55.11 1.52 o -4 -9 1 47.44 46.62 1.35 o -3 -9 1 4.95 7.03 0.84 o -2 -9 1 23.53 23.50 1.02 o -1 -9 1 3.30 1.44 0.70 o 0 -9 1 2.26 3.32 0.47 o 1 -9 1 9.83 6.26 0.50 o 2 -9 1 87.80 82.99 1.46 o 3 -9 1 9.49 10.92 0.77 o 4 -9 1 0.20 -0.01 0.45 o 5 -9 1 1.84 0.97 0.45 o 6 -9 1 9.79 10.49 0.80 o 7 -9 1 20.59 20.16 1.01 o -6 -8 1 5.50 6.12 0.90 o -5 -8 1 22.03 27.11 1.11 o -4 -8 1 22.10 19.31 1.01 o -3 -8 1 41.12 40.88 1.13 o -2 -8 1 43.45 43.54 1.14 o -1 -8 1 82.14 82.23 1.43 o 0 -8 1 1.48 1.30 0.74 o 1 -8 1 123.43 127.20 1.82 o 2 -8 1 0.05 -0.32 0.39 o 3 -8 1 28.12 28.50 1.05 o 4 -8 1 2.68 2.78 0.43 o 5 -8 1 1.76 2.13 0.59 o 6 -8 1 35.45 33.33 1.09 o 7 -8 1 13.80 13.15 0.95 o 8 -8 1 50.22 47.29 1.42 o -7 -7 1 12.38 15.16 1.09 o -6 -7 1 33.43 34.48 1.24 o -5 -7 1 95.97 92.32 1.65 o -4 -7 1 3.59 3.86 0.75 o -3 -7 1 3.40 3.70 0.71 o -2 -7 1 717.79 692.14 3.59 o -1 -7 1 305.00 307.29 2.34 o 0 -7 1 0.23 0.53 1.02 o 1 -7 1 101.90 95.65 3.98 o 2 -7 1 39.79 41.47 0.58 o 3 -7 1 3.89 4.16 0.42 o 4 -7 1 11.95 11.54 0.53 o 5 -7 1 49.89 53.76 1.18 o 6 -7 1 60.69 59.40 1.28 o 7 -7 1 53.71 52.24 1.33 o 8 -7 1 0.25 -0.47 0.85 o -8 -6 1 41.22 41.93 1.35 o -7 -6 1 0.59 1.30 0.76 o -6 -6 1 19.68 20.55 0.98 o -5 -6 1 25.41 24.04 0.97 o -4 -6 1 114.89 106.43 1.58 o -3 -6 1 333.04 330.02 2.50 o -2 -6 1 462.87 462.00 2.74 o -1 -6 1 1.03 0.44 0.55 o 0 -6 1 83.26 91.11 1.17 o 1 -6 1 118.30 109.46 0.74 o 2 -6 1 19.97 18.59 0.43 o 3 -6 1 68.55 69.96 0.83 o 4 -6 1 190.34 175.93 2.03 o 5 -6 1 379.48 370.22 2.55 o 6 -6 1 0.02 -0.12 0.66 o 7 -6 1 2.08 1.37 0.70 o 8 -6 1 30.19 30.45 1.08 o 9 -6 1 5.47 6.36 0.98 o -8 -5 1 26.96 28.49 1.17 o -7 -5 1 0.19 -0.09 0.71 o -6 -5 1 3.55 4.67 0.77 o -5 -5 1 173.85 159.08 1.84 o -4 -5 1 11.06 9.17 0.71 o -3 -5 1 1261.49 1249.89 4.40 o -2 -5 1 257.84 268.05 1.89 o -1 -5 1 2.43 1.61 0.12 o 0 -5 1 40.28 41.04 0.96 o 1 -5 1 108.53 98.16 0.70 o 2 -5 1 1.67 0.27 0.16 o 3 -5 1 1.60 2.00 0.18 o 4 -5 1 53.12 48.49 2.66 o 5 -5 1 0.51 0.66 0.52 o 6 -5 1 134.44 125.59 1.59 o 7 -5 1 34.49 38.12 1.08 o 8 -5 1 21.74 24.48 1.02 o 9 -5 1 0.06 0.41 0.78 o -9 -4 1 22.10 20.98 1.12 o -8 -4 1 0.01 -0.21 0.73 o -7 -4 1 0.78 1.08 0.74 o -6 -4 1 38.15 39.13 1.08 o -5 -4 1 203.44 181.29 1.83 o -4 -4 1 75.60 74.26 0.66 o -3 -4 1 0.47 2.99 0.20 o -2 -4 1 3.79 3.42 0.30 o -1 -4 1 153.57 153.26 1.21 o 0 -4 1 831.42 799.34 18.08 o 1 -4 1 596.53 598.44 1.94 o 2 -4 1 55.58 66.73 0.69 o 3 -4 1 24.24 20.08 0.31 o 4 -4 1 0.37 0.11 0.19 o 5 -4 1 11.12 11.23 0.96 o 6 -4 1 110.93 98.69 1.33 o 7 -4 1 45.67 42.22 1.07 o 8 -4 1 7.87 7.07 0.80 o 9 -4 1 31.42 27.29 1.07 o -9 -3 1 2.14 1.87 0.81 o -8 -3 1 26.31 28.72 1.09 o -7 -3 1 379.66 388.93 2.90 o -6 -3 1 462.65 448.42 2.88 o -5 -3 1 34.22 33.72 0.91 o -4 -3 1 0.02 0.30 0.39 o -3 -3 1 8.92 5.36 0.63 o -2 -3 1 210.88 241.08 4.85 o -1 -3 1 94.21 93.94 2.60 o 0 -3 1 707.12 660.52 2.06 o 1 -3 1 319.61 300.34 5.36 o 2 -3 1 2.04 1.26 0.10 o 3 -3 1 645.82 675.62 6.14 o 4 -3 1 408.97 419.66 2.34 o 5 -3 1 18.39 23.91 1.77 o 6 -3 1 253.10 246.49 1.91 o 7 -3 1 7.85 3.33 0.60 o 8 -3 1 0.82 -0.64 0.64 o 9 -3 1 1.77 2.10 0.70 o 10 -3 1 38.45 35.19 1.35 o -10 -2 1 1.60 -0.63 1.03 o -9 -2 1 0.15 0.14 0.72 o -8 -2 1 36.59 38.59 1.16 o -7 -2 1 29.47 29.64 0.99 o -6 -2 1 5.38 5.36 0.62 o -5 -2 1 27.35 30.40 0.79 o -4 -2 1 677.65 699.36 2.64 o -3 -2 1 52.37 76.90 1.90 o -2 -2 1 423.54 467.57 2.78 o -1 -2 1 3257.79 3325.56 11.34 o 0 -2 1 1368.41 1331.02 21.68 o 1 -2 1 431.31 460.86 1.45 o 2 -2 1 248.99 258.09 0.99 o 3 -2 1 1674.02 1644.83 2.24 o 4 -2 1 18.02 22.04 0.66 o 5 -2 1 269.72 255.56 8.49 o 6 -2 1 40.65 35.95 0.78 o 7 -2 1 9.34 7.90 0.60 o 8 -2 1 7.05 6.38 0.61 o 9 -2 1 52.36 57.12 1.43 o 10 -2 1 41.17 43.15 1.40 o -10 -1 1 29.18 28.59 1.20 o -9 -1 1 3.88 3.11 0.71 o -8 -1 1 34.88 35.26 1.07 o -7 -1 1 21.69 19.83 0.85 o -6 -1 1 8.05 8.12 0.34 o -5 -1 1 797.83 773.45 2.69 o -4 -1 1 161.20 150.11 1.32 o -3 -1 1 91.51 101.03 0.51 o -2 -1 1 354.15 386.66 0.98 o -1 -1 1 2679.09 2776.32 65.81 o 1 -1 1 88.77 111.68 0.53 o 2 -1 1 3139.11 3052.70 14.73 o 3 -1 1 32.39 24.36 0.53 o 4 -1 1 247.07 263.23 2.02 o 5 -1 1 73.56 70.11 2.76 o 6 -1 1 0.77 0.79 0.35 o 7 -1 1 11.07 10.35 0.46 o 8 -1 1 30.16 30.33 1.06 o 9 -1 1 82.06 83.38 1.61 o 10 -1 1 3.53 3.85 1.01 o -10 0 1 5.82 6.62 0.97 o -9 0 1 24.92 28.07 1.08 o -8 0 1 7.16 5.78 0.70 o -7 0 1 85.82 83.48 3.29 o -6 0 1 105.79 102.70 4.90 o -5 0 1 1939.60 1897.53 2.11 o -4 0 1 1385.56 1364.39 6.81 o -3 0 1 287.51 310.45 7.80 o -2 0 1 533.81 549.23 11.85 o 1 0 1 101.70 132.45 0.63 o 2 0 1 2326.97 2356.52 3.36 o 3 0 1 85.27 90.68 0.71 o 4 0 1 305.70 348.49 1.86 o 5 0 1 11.23 10.03 0.51 o 6 0 1 238.61 216.58 2.01 o 7 0 1 57.15 52.87 1.19 o 8 0 1 82.36 81.85 1.51 o 9 0 1 0.34 0.50 0.70 o 10 0 1 10.58 11.85 1.00 o -10 1 1 21.44 24.21 1.17 o -9 1 1 22.04 18.48 0.98 o -8 1 1 75.20 68.91 2.20 o -7 1 1 2.74 2.90 0.38 o -6 1 1 618.93 570.56 2.56 o -5 1 1 298.99 281.70 1.62 o -4 1 1 5.74 5.25 0.35 o -3 1 1 1345.75 1387.03 2.95 o -2 1 1 7049.35 7310.55 29.27 o -1 1 1 263.10 290.59 4.19 o 0 1 1 4719.03 5043.36 243.99 o 1 1 1 1596.34 1538.15 19.28 o 2 1 1 13.56 10.35 0.20 o 3 1 1 621.40 641.94 3.49 o 4 1 1 589.25 589.14 2.16 o 5 1 1 251.94 222.72 3.28 o 6 1 1 137.99 131.64 0.97 o 7 1 1 65.86 63.59 1.31 o 8 1 1 13.15 11.83 0.82 o 9 1 1 9.56 7.77 0.87 o -10 2 1 1.25 0.52 0.90 o -9 2 1 11.77 12.70 0.57 o -8 2 1 60.40 66.79 1.18 o -7 2 1 3.33 3.64 0.51 o -6 2 1 426.59 441.02 2.35 o -5 2 1 25.74 26.30 0.61 o -4 2 1 579.62 641.12 5.32 o -3 2 1 29.13 37.24 0.56 o -2 2 1 9030.17 7556.14 21.84 o -1 2 1 79.09 92.82 0.89 o 0 2 1 12.16 17.67 0.26 o 1 2 1 233.84 227.24 0.79 o 2 2 1 0.47 1.02 0.16 o 3 2 1 387.30 452.89 8.05 o 4 2 1 10.61 8.25 0.38 o 5 2 1 91.88 84.38 2.59 o 6 2 1 12.88 14.38 0.46 o 7 2 1 74.51 67.84 1.37 o 8 2 1 42.78 41.65 1.22 o 9 2 1 0.09 -0.49 0.88 o -10 3 1 27.10 28.22 1.30 o -9 3 1 33.78 32.08 1.02 o -8 3 1 50.60 43.35 1.05 o -7 3 1 21.63 30.86 0.85 o -6 3 1 0.31 1.44 0.47 o -5 3 1 9.47 10.54 0.53 o -4 3 1 40.30 52.35 0.82 o -3 3 1 1864.30 1740.93 14.67 o -2 3 1 325.89 328.50 1.13 o -1 3 1 462.33 471.25 1.57 o 0 3 1 847.57 846.93 4.01 o 1 3 1 1482.07 1487.79 3.05 o 2 3 1 1.07 0.83 0.21 o 3 3 1 246.20 246.14 1.13 o 4 3 1 127.84 120.40 0.88 o 5 3 1 48.50 43.29 0.63 o 6 3 1 25.66 23.86 0.58 o 7 3 1 189.47 189.91 2.16 o 8 3 1 57.49 55.61 1.40 o 9 3 1 16.02 15.47 1.12 o -10 4 1 16.75 19.42 0.99 o -9 4 1 10.06 11.19 0.80 o -8 4 1 0.21 0.45 0.57 o -7 4 1 4.70 6.80 0.60 o -6 4 1 257.77 235.57 1.98 o -5 4 1 233.87 213.74 1.75 o -4 4 1 12.22 13.51 0.81 o -3 4 1 996.87 979.12 4.97 o -2 4 1 106.08 109.22 1.10 o -1 4 1 1016.07 1086.18 2.18 o 0 4 1 345.33 371.20 1.64 o 1 4 1 240.27 244.18 2.93 o 2 4 1 228.97 254.88 1.72 o 3 4 1 152.64 155.75 1.47 o 4 4 1 0.27 0.01 0.48 o 5 4 1 10.05 10.16 0.75 o 6 4 1 36.50 35.15 1.07 o 7 4 1 161.27 162.27 2.11 o 8 4 1 8.94 8.27 0.85 o -10 5 1 0.31 0.00 0.85 o -9 5 1 0.01 -0.40 0.74 o -8 5 1 1.87 1.13 0.67 o -7 5 1 34.83 32.94 0.96 o -6 5 1 68.17 61.99 1.17 o -5 5 1 349.24 307.26 2.27 o -4 5 1 199.01 201.74 1.73 o -3 5 1 180.37 164.52 2.16 o -2 5 1 0.46 0.15 0.19 o -1 5 1 215.99 213.86 1.63 o 0 5 1 709.50 707.88 1.47 o 1 5 1 50.52 46.88 0.83 o 2 5 1 4.56 7.24 0.55 o 3 5 1 27.91 28.87 0.82 o 4 5 1 12.28 14.84 0.79 o 5 5 1 128.91 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